FAIRMol

Z30000990

ID 3814

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1

Formula: C25H23N5O4S | MW: 489.55700000000036

LogP: 3.2075000000000014 | TPSA: 106.41999999999999

HBA/HBD: 6/1 | RotB: 6

InChIKey: QTAOMSAOKGRRPF-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Benzene Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×4 H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Ether

Ring system

Benzene ×2 Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.738563-
DOCK_BASE_INTER_RANK-0.676873-
DOCK_BASE_INTER_RANK-0.609177-
DOCK_BASE_INTER_RANK-0.987890-
DOCK_BASE_INTER_RANK-0.613518-
DOCK_BASE_INTER_RANK-0.919800-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK4.044126-
DOCK_FINAL_RANK3.034095-
DOCK_FINAL_RANK2.138714-
DOCK_FINAL_RANK4.413251-
DOCK_FINAL_RANK4.744143-
DOCK_FINAL_RANK4.125457-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLN4391-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.653677-
DOCK_MAX_CLASH_OVERLAP0.674269-
DOCK_MAX_CLASH_OVERLAP0.653730-
DOCK_MAX_CLASH_OVERLAP0.653685-
DOCK_MAX_CLASH_OVERLAP0.653609-
DOCK_MAX_CLASH_OVERLAP0.653632-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.015448-
DOCK_PRE_RANK3.011255-
DOCK_PRE_RANK2.122544-
DOCK_PRE_RANK4.374306-
DOCK_PRE_RANK4.705058-
DOCK_PRE_RANK4.102906-
DOCK_PRIMARY_POSE_ID7276-
DOCK_PRIMARY_POSE_ID10040-
DOCK_PRIMARY_POSE_ID12049-
DOCK_PRIMARY_POSE_ID12682-
DOCK_PRIMARY_POSE_ID13379-
DOCK_PRIMARY_POSE_ID14739-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ASP327;C:CYS52;C:CYS57;C:GLN439;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1-
DOCK_SCORE-24.401000-
DOCK_SCORE-24.202000-
DOCK_SCORE-24.601700-
DOCK_SCORE-30.309500-
DOCK_SCORE-18.222600-
DOCK_SCORE-33.594800-
DOCK_SCORE_INTER-25.849700-
DOCK_SCORE_INTER-23.690600-
DOCK_SCORE_INTER-21.321200-
DOCK_SCORE_INTER-34.576200-
DOCK_SCORE_INTER-21.473100-
DOCK_SCORE_INTER-32.193000-
DOCK_SCORE_INTER_KCAL-6.174097-
DOCK_SCORE_INTER_KCAL-5.658405-
DOCK_SCORE_INTER_KCAL-5.092483-
DOCK_SCORE_INTER_KCAL-8.258387-
DOCK_SCORE_INTER_KCAL-5.128764-
DOCK_SCORE_INTER_KCAL-7.689169-
DOCK_SCORE_INTER_NORM-0.738563-
DOCK_SCORE_INTER_NORM-0.676873-
DOCK_SCORE_INTER_NORM-0.609177-
DOCK_SCORE_INTER_NORM-0.987890-
DOCK_SCORE_INTER_NORM-0.613518-
DOCK_SCORE_INTER_NORM-0.919800-
DOCK_SCORE_INTRA1.448710-
DOCK_SCORE_INTRA-0.511442-
DOCK_SCORE_INTRA-3.280560-
DOCK_SCORE_INTRA4.266650-
DOCK_SCORE_INTRA3.250520-
DOCK_SCORE_INTRA-1.401790-
DOCK_SCORE_INTRA_KCAL0.346019-
DOCK_SCORE_INTRA_KCAL-0.122156-
DOCK_SCORE_INTRA_KCAL-0.783549-
DOCK_SCORE_INTRA_KCAL1.019072-
DOCK_SCORE_INTRA_KCAL0.776374-
DOCK_SCORE_INTRA_KCAL-0.334812-
DOCK_SCORE_INTRA_NORM0.041392-
DOCK_SCORE_INTRA_NORM-0.014613-
DOCK_SCORE_INTRA_NORM-0.093730-
DOCK_SCORE_INTRA_NORM0.121904-
DOCK_SCORE_INTRA_NORM0.092872-
DOCK_SCORE_INTRA_NORM-0.040051-
DOCK_SCORE_KCAL-5.828081-
DOCK_SCORE_KCAL-5.780551-
DOCK_SCORE_KCAL-5.876018-
DOCK_SCORE_KCAL-7.239303-
DOCK_SCORE_KCAL-4.352395-
DOCK_SCORE_KCAL-8.023984-
DOCK_SCORE_NORM-0.697171-
DOCK_SCORE_NORM-0.691486-
DOCK_SCORE_NORM-0.702907-
DOCK_SCORE_NORM-0.865986-
DOCK_SCORE_NORM-0.520647-
DOCK_SCORE_NORM-0.959851-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H23N5O4S-
DOCK_SOURCE_FORMULAC25H23N5O4S-
DOCK_SOURCE_FORMULAC25H23N5O4S-
DOCK_SOURCE_FORMULAC25H23N5O4S-
DOCK_SOURCE_FORMULAC25H23N5O4S-
DOCK_SOURCE_FORMULAC25H23N5O4S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP3.207500-
DOCK_SOURCE_LOGP3.207500-
DOCK_SOURCE_LOGP3.207500-
DOCK_SOURCE_LOGP3.207500-
DOCK_SOURCE_LOGP3.207500-
DOCK_SOURCE_LOGP3.207500-
DOCK_SOURCE_MW489.557000-
DOCK_SOURCE_MW489.557000-
DOCK_SOURCE_MW489.557000-
DOCK_SOURCE_MW489.557000-
DOCK_SOURCE_MW489.557000-
DOCK_SOURCE_MW489.557000-
DOCK_SOURCE_NAMEZ30000990-
DOCK_SOURCE_NAMEZ30000990-
DOCK_SOURCE_NAMEZ30000990-
DOCK_SOURCE_NAMEZ30000990-
DOCK_SOURCE_NAMEZ30000990-
DOCK_SOURCE_NAMEZ30000990-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA106.420000-
DOCK_SOURCE_TPSA106.420000-
DOCK_SOURCE_TPSA106.420000-
DOCK_SOURCE_TPSA106.420000-
DOCK_SOURCE_TPSA106.420000-
DOCK_SOURCE_TPSA106.420000-
DOCK_STRAIN_DELTA22.658276-
DOCK_STRAIN_DELTA18.341092-
DOCK_STRAIN_DELTA12.244936-
DOCK_STRAIN_DELTA28.989823-
DOCK_STRAIN_DELTA29.068521-
DOCK_STRAIN_DELTA18.108306-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS489.147075216Da
FORMULAC25H23N5O4S-
HBA6-
HBD1-
LOGP3.2075000000000014-
MOL_WEIGHT489.55700000000036g/mol
QED_SCORE0.44584712473983173-
ROTATABLE_BONDS6-
TPSA106.41999999999999A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T18 T18 selection_import_t18 1
native pose available
 2.1387138988154137 -24.6017 11 0.85 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.0340948021098755 -24.202 11 0.85 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.044125737962072 -24.401 13 0.72 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.125457344917445 -33.5948 16 0.76 - Best pose
T19 T19 selection_import_t19 1
native pose available
 4.413251044837232 -30.3095 7 0.26 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.744143382506253 -18.2226 8 1.00 - Best pose
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
528 2.1387138988154137 -0.609177 -24.6017 5 16 11 0.85 - - - - no geometry warning; 15 clashes; 7 protein contact clashes Open pose
T15 — T15 1 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
554 3.0340948021098755 -0.676873 -24.202 4 16 11 0.85 - - - - no geometry warning; 17 clashes; 1 protein clash Open pose
T11 — T11 1 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
502 4.044125737962072 -0.738563 -24.401 3 13 13 0.72 0.20 0.20 0.25 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 22.7 Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
501 4.125457344917445 -0.9198 -33.5948 10 19 16 0.76 0.47 0.45 0.45 - no geometry warning; 15 clashes; 2 protein clashes Open pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
481 4.413251044837232 -0.98789 -30.3095 5 22 7 0.26 0.08 0.20 0.25 - no geometry warning; 13 clashes; 3 protein clashes; 2 cofactor-context clashes; moderate strain Δ 29.0 Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
500 4.744143382506253 -0.613518 -18.2226 5 14 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 29.1 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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